3-[2-[(5-formyl-2-hydroxy-3-methoxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxy-5-methoxybenzaldehyde

C20H20N2O6 — CID 136617808

IUPAC3-[2-[(5-formyl-2-hydroxy-3-methoxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxy-5-methoxybenzaldehyde
SMILESCOc1cc(C=O)cc(/C=N/CC/N=C/c2cc(C=O)cc(OC)c2O)c1O
InChIInChI=1S/C20H20N2O6/c1-27-17-7-13(11-23)5-15(19(17)25)9-21-3-4-22-10-16-6-14(12-24)8-18(28-2)20(16)26/h5-12,25-26H,3-4H2,1-2H3/b21-9+,22-10+
InChIKeyWENSOMRVYLOXHV-VGENTYGXSA-N
MW384.39 g/mol
LogP2.28
Rot. Bonds9

About 3-[2-[(5-formyl-2-hydroxy-3-methoxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxy-5-methoxybenzaldehyde

3-[2-[(5-formyl-2-hydroxy-3-methoxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxy-5-methoxybenzaldehyde (PubChem CID 136617808) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is 3-[2-[(5-formyl-2-hydroxy-3-methoxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxy-5-methoxybenzaldehyde.

Molecular Properties

Compound Name3-[2-[(5-formyl-2-hydroxy-3-methoxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxy-5-methoxybenzaldehyde
PubChem CID136617808
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Name3-[2-[(5-formyl-2-hydroxy-3-methoxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxy-5-methoxybenzaldehyde
SMILESCOc1cc(C=O)cc(/C=N/CC/N=C/c2cc(C=O)cc(OC)c2O)c1O
InChIInChI=1S/C20H20N2O6/c1-27-17-7-13(11-23)5-15(19(17)25)9-21-3-4-22-10-16-6-14(12-24)8-18(28-2)20(16)26/h5-12,25-26H,3-4H2,1-2H3/b21-9+,22-10+
InChIKeyWENSOMRVYLOXHV-VGENTYGXSA-N
XLogP2.28
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[2-[(5-formyl-2-hydroxy-3-methoxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxy-5-methoxybenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[(2-hydroxy-3-methoxy-5-methylphenyl)methylideneamino]propyliminomethyl]-6-methoxy-4-methylphenol
CID 136726824
3-(4-azidobut-1-enyl)-4-hydroxy-5-methoxybenzaldehyde
CID 170485844
3-ethoxy-4-hydroxy-5-methoxybenzaldehyde
CID 58629750
3-(5-formyl-2-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 169483942
5-(3-bromoprop-1-enyl)-2-hydroxy-3-methoxybenzaldehyde
CID 169476016
2-(5-formyl-2-hydroxy-3-methoxyphenyl)guanidine
CID 118871773
2-hydroxy-3-methoxy-5-[3-(methylamino)prop-1-enyl]benzaldehyde
CID 169474143
sodium 5-formyl-2-hydroxy-3-methoxybenzoate
CID 23721913
5-formyl-2-hydroxy-3-methoxybenzonitrile
CID 18359065
5-[2-(3-formyl-4-hydroxy-5-methoxyphenyl)ethyl]-2-hydroxy-3-methoxybenzaldehyde
CID 87078799
ethyl 5-formyl-2-hydroxy-3-methoxybenzoate
CID 76851767
2-[4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]butyliminomethyl]-6-methoxyphenol
CID 609617

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-formyl-2-hydroxy-3-methoxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxy-5-methoxybenzaldehyde?
The IUPAC name of 3-[2-[(5-formyl-2-hydroxy-3-methoxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxy-5-methoxybenzaldehyde (CID 136617808) is 3-[2-[(5-formyl-2-hydroxy-3-methoxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxy-5-methoxybenzaldehyde.
What is the SMILES notation for 3-[2-[(5-formyl-2-hydroxy-3-methoxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxy-5-methoxybenzaldehyde?
The canonical SMILES for 3-[2-[(5-formyl-2-hydroxy-3-methoxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxy-5-methoxybenzaldehyde is COc1cc(C=O)cc(/C=N/CC/N=C/c2cc(C=O)cc(OC)c2O)c1O.
What is the InChIKey of 3-[2-[(5-formyl-2-hydroxy-3-methoxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxy-5-methoxybenzaldehyde?
The InChIKey is WENSOMRVYLOXHV-VGENTYGXSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-27-17-7-13(11-23)5-15(19(17)25)9-21-3-4-22-10-16-6-14(12-24)8-18(28-2)20(16)26/h5-12,25-26H,3-4H2,1-2H3/b21-9+,22-10+.
What are the key properties of 3-[2-[(5-formyl-2-hydroxy-3-methoxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxy-5-methoxybenzaldehyde?
3-[2-[(5-formyl-2-hydroxy-3-methoxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxy-5-methoxybenzaldehyde has a molecular weight of 384.39 g/mol, XLogP of 2.28, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-formyl-2-hydroxy-3-methoxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxy-5-methoxybenzaldehyde is sourced from PubChem (CID 136617808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).